1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol

C14H18N2O6S — CID 141496865

IUPAC1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol
SMILESCCCC(O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O6S/c1-2-6-11(17)9-10-21-13-14(16(18)22-15-13)23(19,20)12-7-4-3-5-8-12/h3-5,7-8,11,17H,2,6,9-10H2,1H3
InChIKeyBAXKUKUNRJWMDZ-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.07
Rot. Bonds8

About 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol

1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol (PubChem CID 141496865) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol.

Molecular Properties

Compound Name1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol
PubChem CID141496865
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol
SMILESCCCC(O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O6S/c1-2-6-11(17)9-10-21-13-14(16(18)22-15-13)23(19,20)12-7-4-3-5-8-12/h3-5,7-8,11,17H,2,6,9-10H2,1H3
InChIKeyBAXKUKUNRJWMDZ-UHFFFAOYSA-N
XLogP1.07
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium
CID 46899560
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
CID 10470819
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-1-amine
CID 121001103
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-2,2-dimethylpropanoic acid
CID 86344087
1-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethylamino]-3-naphthalen-1-yloxypropan-2-ol
CID 102094136
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 177117705
N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]pyridine-3-carboxamide
CID 10023265
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;2-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propanoyl-(carboxymethyl)amino]acetic acid
CID 67316183
N-[7-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propoxy]-6-methoxy-2-oxochromen-3-yl]acetamide
CID 162675741
(3R)-1-phenoxyhexan-3-ol
CID 102063151
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl 4-(7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl)butanoate
CID 86296454
1-O-[6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl] 4-O-[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] butanedioate
CID 46940102

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol?
The IUPAC name of 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol (CID 141496865) is 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol.
What is the SMILES notation for 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol?
The canonical SMILES for 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol is CCCC(O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol?
The InChIKey is BAXKUKUNRJWMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-2-6-11(17)9-10-21-13-14(16(18)22-15-13)23(19,20)12-7-4-3-5-8-12/h3-5,7-8,11,17H,2,6,9-10H2,1H3.
What are the key properties of 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol?
1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol has a molecular weight of 342.37 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexan-3-ol is sourced from PubChem (CID 141496865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).